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CHEMDIV-ZINC04598432

 MMsINC code: MMs00939010
Type: Neutral
Formula: C16H20N4O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCNC(=O)C)CS(=O)(=O)C2
InChI:   InChI=1/C16H20N4O4S2/c1-10(21)17-6-7-18-15(22)11-2-4-12(5-3-11)19-16-20-13-8-26(23,24)9-14(13)25-16/h2-5,13-14H,6-9H2,1H3,(H,17,21)(H,18,22)(H,19,20)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=71.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.492 g/mol  logS: -3.46449  SlogP: 0.2328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210188  Sterimol/B1: 3.00424  Sterimol/B2: 3.05203  Sterimol/B3: 3.60771
  Sterimol/B4: 7.42271  Sterimol/L: 20.3906 
 
 Surface and Volume Properties
  Accessible surface: 657.912  Positive charged surface: 382.308  Negative charged surface: 275.604  Volume: 338.5
  Hydrophobic surface: 403.786  Hydrophilic surface: 254.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.